5-(1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 276606
• Molecular Formular: C5H5N5S
• Molecular Mass: 167.1917
• Monoisotopic Mass: 167.02656619
• SMILES: c1([nH]c(nn1)S)c1[nH]ncc1
• Canonical SMILES: Sc1nnc([nH]1)c1ccn[nH]1
• InChI: InChI=1S/C5H5N5S/c11-5-7-4(9-10-5)3-1-2-6-8-3/h1-2H,(H,6,8)(H2,7,9,10,11)
• InChIKey: CUWURAFRGZTODK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(2H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
• Synonyms: 5-(1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD17289399
• PubChem SID: 164332516
• PubChem CID: 54594263

CALCULATED PROPERTIES

• Acid pKa: 7.4077916
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.08443125
• LogD (pH = 7.4): -0.4645267
• Log P: -0.079263315
• Molar Refractivity: 55.3786 cm^3
• Polarizability: 16.434275 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.473

Product Information

• Purity: 95%